============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 6 0.900 16.482 -0.836 -1.420 -99.200 -91.000 TYR 7 0.840 14.914 -7.907 0.984 -99.200 -91.000 HIS 15 0.900 23.237 -22.668 -0.039 -99.200 -91.000 PHE 18 1.000 20.171 -9.264 7.695 -99.200 -91.000 PHE 38 1.000 5.600 -13.669 1.678 -99.200 -91.000 PHE 59 1.000 16.795 -19.586 4.354 -99.200 -91.000 HIS 79 0.900 17.009 -7.151 -11.571 -99.200 -91.000 PHE 91 1.000 4.274 -8.379 -1.233 -99.200 -91.000 HIS 92 0.900 10.617 -4.723 -8.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wuzA1 GLY 1 HA2 0.03 -0.05 0.20 -0.51 4.01 3.68 1wuzA1 GLY 1 HA3 0.02 -0.06 0.14 -0.51 4.01 3.60 1wuzA1 ASN 2 H 0.04 0.13 -0.01 -0.55 8.53 8.14 1wuzA1 ASN 2 HA 0.02 0.18 0.88 -0.75 4.76 5.08 1wuzA1 ASN 2 HB2 0.00 -0.01 -0.09 -0.04 2.88 2.74 1wuzA1 ASN 2 HB3 -0.01 0.02 0.24 -0.04 2.79 3.00 1wuzA1 ASN 2 HD21 -0.00 -0.03 0.01 -0.04 7.03 6.97 1wuzA1 ASN 2 HD22 -0.01 0.05 0.05 -0.04 7.74 7.78 1wuzA1 SER 3 H 0.04 0.08 -0.00 -0.55 8.46 8.03 1wuzA1 SER 3 HA 0.18 0.25 1.00 -0.75 4.49 5.16 1wuzA1 SER 3 HB2 0.05 -0.02 0.07 -0.04 3.95 4.01 1wuzA1 SER 3 HB3 0.09 -0.03 0.05 -0.04 3.93 3.99 1wuzA1 GLN 4 H 0.03 -0.01 0.11 -0.55 8.47 8.05 1wuzA1 GLN 4 HA 0.06 0.11 0.77 -0.75 4.36 4.55 1wuzA1 GLN 4 HB2 0.03 0.02 0.01 -0.04 2.15 2.17 1wuzA1 GLN 4 HB3 -0.04 -0.03 0.07 -0.04 2.02 1.98 1wuzA1 GLN 4 HG2 0.03 -0.01 0.23 -0.04 2.40 2.61 1wuzA1 GLN 4 HG3 0.04 0.02 0.08 -0.04 2.39 2.49 1wuzA1 GLN 4 HE21 0.01 0.08 0.04 -0.04 6.97 7.06 1wuzA1 GLN 4 HE22 0.00 0.02 0.01 -0.04 7.69 7.69 1wuzA1 ILE 5 H 0.09 0.52 0.27 -0.55 8.25 8.58 1wuzA1 ILE 5 HA -0.06 0.13 0.88 -0.75 4.18 4.38 1wuzA1 ILE 5 HB -0.04 0.05 -0.01 -0.04 1.89 1.85 1wuzA1 ILE 5 HG12 0.03 -0.08 -0.76 -0.04 1.49 0.65 1wuzA1 ILE 5 HG13 -0.00 0.01 -0.31 -0.04 1.21 0.87 1wuzA1 ILE 5 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.81 1wuzA1 ILE 5 HD13 -0.01 0.04 -0.19 -0.04 0.88 0.67 1wuzA1 HIS 6 H -0.44 0.26 0.19 -0.55 8.41 7.87 1wuzA1 HIS 6 HA -0.38 -0.05 0.97 -0.75 4.63 4.42 1wuzA1 HIS 6 HB2 -0.07 0.16 0.17 -0.04 3.26 3.49 1wuzA1 HIS 6 HB3 -0.06 -0.06 -0.04 -0.04 3.20 3.00 1wuzA1 HIS 6 HD2 0.02 0.01 -0.19 -0.04 6.97 6.77 1wuzA1 HIS 6 HE1 0.01 0.02 -0.02 -0.04 7.75 7.71 1wuzA1 TYR 7 H -0.13 0.50 0.26 -0.55 8.29 8.38 1wuzA1 TYR 7 HA -0.04 0.19 0.95 -0.75 4.56 4.91 1wuzA1 TYR 7 HB2 -0.07 -0.07 -0.19 -0.04 3.06 2.70 1wuzA1 TYR 7 HB3 -0.13 0.20 -0.18 -0.04 2.98 2.82 1wuzA1 TYR 7 HD2 -0.05 0.11 -0.33 -0.04 7.15 6.84 1wuzA1 TYR 7 HE2 -0.01 0.01 -0.23 -0.04 6.85 6.57 1wuzA1 SER 8 H 0.02 0.40 0.29 -0.55 8.46 8.62 1wuzA1 SER 8 HA 0.03 0.15 1.04 -0.75 4.49 4.95 1wuzA1 SER 8 HB2 0.03 -0.01 0.12 -0.04 3.95 4.05 1wuzA1 SER 8 HB3 0.03 -0.01 0.00 -0.04 3.93 3.92 1wuzA1 ILE 9 H -0.01 0.50 0.19 -0.55 8.25 8.38 1wuzA1 ILE 9 HA -0.06 0.21 0.83 -0.75 4.18 4.40 1wuzA1 ILE 9 HB -0.11 0.04 -0.03 -0.04 1.89 1.74 1wuzA1 ILE 9 HG12 -0.02 -0.03 -0.41 -0.04 1.49 0.99 1wuzA1 ILE 9 HG13 -0.03 0.12 0.02 -0.04 1.21 1.28 1wuzA1 ILE 9 HG23 -0.02 -0.04 -0.13 -0.04 0.93 0.69 1wuzA1 ILE 9 HD13 -0.03 -0.04 -0.13 -0.04 0.88 0.63 1wuzA1 PRO 10 HA 0.01 -0.08 0.74 -0.51 4.44 4.60 1wuzA1 PRO 10 HB2 0.02 0.13 0.08 -0.04 2.28 2.47 1wuzA1 PRO 10 HB3 0.02 -0.02 0.18 -0.04 2.02 2.17 1wuzA1 PRO 10 HG2 0.03 0.03 0.12 -0.04 2.03 2.17 1wuzA1 PRO 10 HG3 0.04 0.01 0.10 -0.04 2.03 2.14 1wuzA1 PRO 10 HD2 -0.00 0.18 0.26 -0.04 3.68 4.08 1wuzA1 PRO 10 HD3 0.01 0.12 0.12 -0.04 3.65 3.87 1wuzA1 GLU 11 H 0.01 0.18 0.18 -0.55 8.60 8.42 1wuzA1 GLU 11 HA 0.00 0.08 0.32 -0.75 4.29 3.95 1wuzA1 GLU 11 HB2 0.01 0.05 0.06 -0.04 2.09 2.17 1wuzA1 GLU 11 HB3 0.01 -0.16 0.10 -0.04 1.99 1.90 1wuzA1 GLU 11 HG2 -0.00 0.07 0.06 -0.04 2.34 2.43 1wuzA1 GLU 11 HG3 -0.00 -0.02 -0.07 -0.04 2.34 2.21 1wuzA1 GLU 12 H 0.01 0.26 -0.20 -0.55 8.60 8.13 1wuzA1 GLU 12 HA 0.02 -0.16 0.23 -0.75 4.29 3.62 1wuzA1 GLU 12 HB2 0.01 -0.02 -0.40 -0.04 2.09 1.64 1wuzA1 GLU 12 HB3 0.02 0.14 0.26 -0.04 1.99 2.37 1wuzA1 GLU 12 HG2 0.02 0.00 0.12 -0.04 2.34 2.44 1wuzA1 GLU 12 HG3 0.01 -0.18 0.10 -0.04 2.34 2.24 1wuzA1 ALA 13 H 0.03 -0.00 -0.31 -0.55 8.40 7.57 1wuzA1 ALA 13 HA 0.04 0.14 0.61 -0.75 4.34 4.38 1wuzA1 ALA 13 HB3 0.02 0.09 0.05 -0.04 1.41 1.53 1wuzA1 LYS 14 H 0.06 0.30 0.15 -0.55 8.42 8.38 1wuzA1 LYS 14 HA 0.11 -0.05 0.31 -0.75 4.32 3.93 1wuzA1 LYS 14 HB2 0.05 0.03 0.11 -0.04 1.87 2.02 1wuzA1 LYS 14 HB3 0.07 0.12 -0.06 -0.04 1.79 1.88 1wuzA1 LYS 14 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 1wuzA1 LYS 14 HG3 0.03 -0.07 0.04 -0.04 1.46 1.41 1wuzA1 LYS 14 HD2 0.03 0.05 0.06 -0.04 1.69 1.79 1wuzA1 LYS 14 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1wuzA1 LYS 14 HE2 0.00 -0.05 0.02 -0.04 2.99 2.92 1wuzA1 LYS 14 HE3 0.01 0.03 0.04 -0.04 2.99 3.03 1wuzA1 HIS 15 H 0.23 0.06 0.12 -0.55 8.41 8.28 1wuzA1 HIS 15 HA 0.08 -0.03 0.30 -0.75 4.63 4.22 1wuzA1 HIS 15 HB2 0.07 -0.03 0.10 -0.04 3.26 3.36 1wuzA1 HIS 15 HB3 0.13 0.10 -0.04 -0.04 3.20 3.34 1wuzA1 HIS 15 HD2 0.03 -0.04 0.03 -0.04 6.97 6.95 1wuzA1 HIS 15 HE1 0.02 0.04 -0.17 -0.04 7.75 7.59 1wuzA1 GLY 16 H 0.25 0.16 0.33 -0.55 8.43 8.63 1wuzA1 GLY 16 HA2 0.38 -0.02 0.31 -0.51 4.01 4.17 1wuzA1 GLY 16 HA3 0.15 0.19 0.83 -0.51 4.01 4.67 1wuzA1 THR 17 H 0.15 0.18 0.16 -0.55 8.28 8.21 1wuzA1 THR 17 HA 0.12 0.09 0.64 -0.75 4.39 4.49 1wuzA1 THR 17 HB 0.06 -0.02 0.03 -0.04 4.32 4.35 1wuzA1 THR 17 HG23 0.07 0.07 0.02 -0.04 1.22 1.34 1wuzA1 PHE 18 H 0.22 0.10 0.20 -0.55 8.34 8.30 1wuzA1 PHE 18 HA 0.04 0.09 0.47 -0.75 4.62 4.46 1wuzA1 PHE 18 HB2 0.01 -0.00 0.13 -0.04 3.15 3.24 1wuzA1 PHE 18 HB3 0.02 0.02 0.15 -0.04 3.06 3.21 1wuzA1 PHE 18 HD2 -0.01 0.00 0.02 -0.04 7.28 7.25 1wuzA1 PHE 18 HE2 -0.04 -0.11 0.00 -0.04 7.38 7.20 1wuzA1 PHE 18 HZ -0.03 -0.01 -0.01 -0.04 7.32 7.23 1wuzA1 VAL 19 H -0.41 0.06 0.28 -0.55 8.24 7.62 1wuzA1 VAL 19 HA -0.44 0.30 0.87 -0.75 4.13 4.10 1wuzA1 VAL 19 HB -0.21 -0.09 -0.06 -0.04 2.12 1.73 1wuzA1 VAL 19 HG13 -0.01 -0.01 -0.27 -0.04 0.97 0.63 1wuzA1 VAL 19 HG23 -0.09 0.02 -0.52 -0.04 0.95 0.31 1wuzA1 GLY 20 H -0.45 0.03 0.16 -0.55 8.43 7.62 1wuzA1 GLY 20 HA2 -0.14 0.03 0.42 -0.51 4.01 3.81 1wuzA1 GLY 20 HA3 -0.42 0.16 0.50 -0.51 4.01 3.74 1wuzA1 ARG 21 H 0.17 0.20 0.15 -0.55 8.46 8.42 1wuzA1 ARG 21 HA -0.03 -0.02 0.57 -0.75 4.34 4.10 1wuzA1 ARG 21 HB2 -0.00 0.05 0.21 -0.04 1.90 2.12 1wuzA1 ARG 21 HB3 -0.02 -0.04 0.14 -0.04 1.80 1.84 1wuzA1 ARG 21 HG2 -0.01 0.09 0.08 -0.04 1.67 1.79 1wuzA1 ARG 21 HG3 0.12 -0.11 0.16 -0.04 1.67 1.80 1wuzA1 ARG 21 HD2 0.05 0.01 0.09 -0.04 3.22 3.33 1wuzA1 ARG 21 HD3 -0.01 0.06 0.05 -0.04 3.22 3.27 1wuzA1 ILE 22 H -0.17 0.10 0.34 -0.55 8.25 7.98 1wuzA1 ILE 22 HA -0.02 0.15 0.37 -0.75 4.18 3.93 1wuzA1 ILE 22 HB -0.03 0.04 0.02 -0.04 1.89 1.88 1wuzA1 ILE 22 HG12 0.26 0.00 -0.30 -0.04 1.49 1.41 1wuzA1 ILE 22 HG13 0.27 0.05 -0.08 -0.04 1.21 1.42 1wuzA1 ILE 22 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 1wuzA1 ILE 22 HD13 0.33 -0.00 -0.14 -0.04 0.88 1.02 1wuzA1 ALA 23 H -0.06 0.28 0.04 -0.55 8.40 8.12 1wuzA1 ALA 23 HA -0.08 0.14 0.45 -0.75 4.34 4.09 1wuzA1 ALA 23 HB3 -0.12 0.04 0.08 -0.04 1.41 1.37 1wuzA1 GLN 24 H -0.04 0.08 -0.18 -0.55 8.47 7.79 1wuzA1 GLN 24 HA -0.03 0.07 0.36 -0.75 4.36 4.00 1wuzA1 GLN 24 HB2 -0.03 -0.04 0.11 -0.04 2.15 2.15 1wuzA1 GLN 24 HB3 -0.01 0.08 0.03 -0.04 2.02 2.07 1wuzA1 GLN 24 HG2 -0.02 0.00 0.05 -0.04 2.40 2.39 1wuzA1 GLN 24 HG3 -0.02 -0.02 0.02 -0.04 2.39 2.33 1wuzA1 GLN 24 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1wuzA1 GLN 24 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.63 1wuzA1 ASP 25 H -0.01 0.31 -0.41 -0.55 8.40 7.74 1wuzA1 ASP 25 HA -0.00 0.07 0.45 -0.75 4.63 4.39 1wuzA1 ASP 25 HB2 0.08 0.15 0.08 -0.04 2.71 2.98 1wuzA1 ASP 25 HB3 0.11 0.04 -0.09 -0.04 2.70 2.71 1wuzA1 LEU 26 H -0.04 0.09 -0.49 -0.55 8.37 7.38 1wuzA1 LEU 26 HA -0.16 0.11 0.50 -0.75 4.35 4.05 1wuzA1 LEU 26 HB2 -0.10 0.02 0.24 -0.04 1.64 1.75 1wuzA1 LEU 26 HB3 -0.23 -0.06 -0.11 -0.04 1.64 1.20 1wuzA1 LEU 26 HG -0.94 0.04 -0.02 -0.04 1.64 0.67 1wuzA1 LEU 26 HD13 -0.05 -0.03 -0.12 -0.04 0.93 0.69 1wuzA1 LEU 26 HD23 -0.08 -0.05 -0.13 -0.04 0.89 0.60 1wuzA1 GLY 27 H -0.06 0.54 -0.03 -0.55 8.43 8.34 1wuzA1 GLY 27 HA2 -0.03 -0.01 0.24 -0.51 4.01 3.70 1wuzA1 GLY 27 HA3 -0.03 0.16 0.66 -0.51 4.01 4.29 1wuzA1 LEU 28 H -0.06 0.27 0.08 -0.55 8.37 8.12 1wuzA1 LEU 28 HA -0.01 0.18 0.82 -0.75 4.35 4.58 1wuzA1 LEU 28 HB2 -0.03 -0.01 -0.19 -0.04 1.64 1.36 1wuzA1 LEU 28 HB3 0.02 0.10 -0.08 -0.04 1.64 1.65 1wuzA1 LEU 28 HG -0.08 0.04 -0.51 -0.04 1.64 1.06 1wuzA1 LEU 28 HD13 -0.11 0.02 0.01 -0.04 0.93 0.81 1wuzA1 LEU 28 HD23 0.10 0.02 -0.16 -0.04 0.89 0.81 1wuzA1 GLU 29 H -0.02 0.20 0.08 -0.55 8.60 8.32 1wuzA1 GLU 29 HA -0.04 0.11 0.47 -0.75 4.29 4.07 1wuzA1 GLU 29 HB2 -0.01 0.11 0.11 -0.04 2.09 2.26 1wuzA1 GLU 29 HB3 -0.02 -0.09 -0.02 -0.04 1.99 1.81 1wuzA1 GLU 29 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.27 1wuzA1 GLU 29 HG3 -0.02 -0.00 0.09 -0.04 2.34 2.36 1wuzA1 LEU 30 H -0.05 0.23 0.18 -0.55 8.37 8.18 1wuzA1 LEU 30 HA -0.11 0.06 0.41 -0.75 4.35 3.96 1wuzA1 LEU 30 HB2 -0.04 0.04 0.06 -0.04 1.64 1.65 1wuzA1 LEU 30 HB3 -0.06 0.20 0.18 -0.04 1.64 1.92 1wuzA1 LEU 30 HG -0.05 -0.02 0.07 -0.04 1.64 1.60 1wuzA1 LEU 30 HD13 -0.04 0.03 -0.29 -0.04 0.93 0.58 1wuzA1 LEU 30 HD23 -0.08 0.01 -0.05 -0.04 0.89 0.72 1wuzA1 THR 31 H -0.03 0.05 -0.37 -0.55 8.28 7.39 1wuzA1 THR 31 HA -0.02 0.15 0.57 -0.75 4.39 4.34 1wuzA1 THR 31 HB -0.01 0.05 0.14 -0.04 4.32 4.47 1wuzA1 THR 31 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.17 1wuzA1 GLU 32 H -0.03 0.40 -0.58 -0.55 8.60 7.85 1wuzA1 GLU 32 HA 0.01 0.22 0.85 -0.75 4.29 4.61 1wuzA1 GLU 32 HB2 -0.00 -0.16 0.00 -0.04 2.09 1.89 1wuzA1 GLU 32 HB3 0.01 0.06 -0.06 -0.04 1.99 1.96 1wuzA1 GLU 32 HG2 0.03 0.00 0.00 -0.04 2.34 2.33 1wuzA1 GLU 32 HG3 0.03 0.07 0.06 -0.04 2.34 2.46 1wuzA1 LEU 33 H -0.05 0.13 -0.09 -0.55 8.37 7.81 1wuzA1 LEU 33 HA 0.06 0.16 0.36 -0.75 4.35 4.18 1wuzA1 LEU 33 HB2 -0.17 0.08 0.14 -0.04 1.64 1.64 1wuzA1 LEU 33 HB3 -0.25 -0.01 -0.07 -0.04 1.64 1.26 1wuzA1 LEU 33 HG -0.92 0.06 -0.08 -0.04 1.64 0.66 1wuzA1 LEU 33 HD13 -0.18 -0.03 -0.23 -0.04 0.93 0.45 1wuzA1 LEU 33 HD23 -0.80 -0.03 -0.10 -0.04 0.89 -0.08 1wuzA1 VAL 34 H -0.00 0.15 -0.18 -0.55 8.24 7.66 1wuzA1 VAL 34 HA 0.05 0.03 0.37 -0.75 4.13 3.83 1wuzA1 VAL 34 HB 0.01 0.04 0.05 -0.04 2.12 2.18 1wuzA1 VAL 34 HG13 0.02 0.01 -0.16 -0.04 0.97 0.80 1wuzA1 VAL 34 HG23 0.01 -0.00 0.04 -0.04 0.95 0.96 1wuzA1 PRO 35 HA 0.03 0.04 0.43 -0.51 4.44 4.44 1wuzA1 PRO 35 HB2 0.03 0.06 0.01 -0.04 2.28 2.35 1wuzA1 PRO 35 HB3 0.02 -0.04 0.09 -0.04 2.02 2.06 1wuzA1 PRO 35 HG2 0.03 0.26 0.02 -0.04 2.03 2.31 1wuzA1 PRO 35 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 1wuzA1 PRO 35 HD2 0.02 -0.21 -0.75 -0.04 3.68 2.70 1wuzA1 PRO 35 HD3 0.02 0.10 -0.02 -0.04 3.65 3.70 1wuzA1 ARG 36 H 0.08 0.11 -0.77 -0.55 8.46 7.33 1wuzA1 ARG 36 HA 0.08 0.26 0.71 -0.75 4.34 4.63 1wuzA1 ARG 36 HB2 0.16 -0.08 0.18 -0.04 1.90 2.12 1wuzA1 ARG 36 HB3 0.20 -0.09 0.04 -0.04 1.80 1.91 1wuzA1 ARG 36 HG2 0.10 0.34 0.15 -0.04 1.67 2.22 1wuzA1 ARG 36 HG3 0.08 -0.03 0.02 -0.04 1.67 1.69 1wuzA1 ARG 36 HD2 0.12 -0.15 -0.28 -0.04 3.22 2.87 1wuzA1 ARG 36 HD3 0.18 -0.02 -0.06 -0.04 3.22 3.27 1wuzA1 LEU 37 H 0.08 0.18 -0.58 -0.55 8.37 7.51 1wuzA1 LEU 37 HA 0.07 0.01 0.36 -0.75 4.35 4.04 1wuzA1 LEU 37 HB2 0.03 0.23 -0.21 -0.04 1.64 1.65 1wuzA1 LEU 37 HB3 0.02 -0.09 0.23 -0.04 1.64 1.76 1wuzA1 LEU 37 HG 0.02 -0.08 -0.01 -0.04 1.64 1.52 1wuzA1 LEU 37 HD13 0.03 -0.01 0.04 -0.04 0.93 0.94 1wuzA1 LEU 37 HD23 0.03 0.05 -0.03 -0.04 0.89 0.90 1wuzA1 PHE 38 H 0.24 0.26 -0.05 -0.55 8.34 8.24 1wuzA1 PHE 38 HA 0.05 0.11 0.46 -0.75 4.62 4.50 1wuzA1 PHE 38 HB2 0.06 0.09 0.00 -0.04 3.15 3.26 1wuzA1 PHE 38 HB3 0.05 -0.10 -0.10 -0.04 3.06 2.87 1wuzA1 PHE 38 HD2 0.10 0.03 -0.15 -0.04 7.28 7.23 1wuzA1 PHE 38 HE2 0.22 -0.02 -0.14 -0.04 7.38 7.39 1wuzA1 PHE 38 HZ 0.17 -0.00 -0.15 -0.04 7.32 7.30 1wuzA1 ARG 39 H -0.47 0.29 0.24 -0.55 8.46 7.97 1wuzA1 ARG 39 HA 0.02 0.02 0.67 -0.75 4.34 4.30 1wuzA1 ARG 39 HB2 -0.07 0.25 -0.09 -0.04 1.90 1.94 1wuzA1 ARG 39 HB3 -0.08 -0.14 0.00 -0.04 1.80 1.54 1wuzA1 ARG 39 HG2 -0.01 -0.06 0.10 -0.04 1.67 1.65 1wuzA1 ARG 39 HG3 0.02 0.11 0.18 -0.04 1.67 1.93 1wuzA1 ARG 39 HD2 0.00 0.05 -0.08 -0.04 3.22 3.15 1wuzA1 ARG 39 HD3 -0.03 -0.01 -0.06 -0.04 3.22 3.08 1wuzA1 VAL 40 H -0.01 0.24 0.24 -0.55 8.24 8.16 1wuzA1 VAL 40 HA -0.06 0.13 1.10 -0.75 4.13 4.55 1wuzA1 VAL 40 HB 0.02 0.03 0.13 -0.04 2.12 2.26 1wuzA1 VAL 40 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 1wuzA1 VAL 40 HG23 0.10 -0.04 -0.20 -0.04 0.95 0.77 1wuzA1 ALA 41 H -0.04 0.49 0.36 -0.55 8.40 8.66 1wuzA1 ALA 41 HA -0.03 0.21 0.74 -0.75 4.34 4.50 1wuzA1 ALA 41 HB3 -0.04 0.02 -0.02 -0.04 1.41 1.33 1wuzA1 SER 42 H -0.03 0.32 0.29 -0.55 8.46 8.50 1wuzA1 SER 42 HA -0.03 0.15 0.86 -0.75 4.49 4.71 1wuzA1 SER 42 HB2 -0.03 0.26 0.27 -0.04 3.95 4.42 1wuzA1 SER 42 HB3 -0.03 -0.01 -0.09 -0.04 3.93 3.75 1wuzA1 LYS 43 H -0.01 0.19 0.16 -0.55 8.42 8.21 1wuzA1 LYS 43 HA -0.02 0.20 0.57 -0.75 4.32 4.33 1wuzA1 LYS 43 HB2 -0.00 -0.04 0.10 -0.04 1.87 1.89 1wuzA1 LYS 43 HB3 -0.00 0.07 0.03 -0.04 1.79 1.85 1wuzA1 LYS 43 HG2 -0.02 0.06 0.00 -0.04 1.46 1.46 1wuzA1 LYS 43 HG3 -0.03 -0.05 -0.05 -0.04 1.46 1.29 1wuzA1 LYS 43 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1wuzA1 LYS 43 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 1wuzA1 LYS 43 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.85 1wuzA1 LYS 43 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.87 1wuzA1 ASP 44 H -0.01 -0.07 -0.06 -0.55 8.40 7.71 1wuzA1 ASP 44 HA -0.01 0.18 0.52 -0.75 4.63 4.57 1wuzA1 ASP 44 HB2 -0.02 -0.15 0.21 -0.04 2.71 2.71 1wuzA1 ASP 44 HB3 -0.02 0.10 0.06 -0.04 2.70 2.80 1wuzA1 ARG 45 H -0.02 -0.12 0.07 -0.55 8.46 7.84 1wuzA1 ARG 45 HA -0.01 0.34 0.88 -0.75 4.34 4.80 1wuzA1 ARG 45 HB2 -0.02 -0.01 -0.04 -0.04 1.90 1.79 1wuzA1 ARG 45 HB3 -0.02 -0.11 -0.07 -0.04 1.80 1.56 1wuzA1 ARG 45 HG2 -0.01 0.02 0.09 -0.04 1.67 1.73 1wuzA1 ARG 45 HG3 -0.01 0.09 0.04 -0.04 1.67 1.75 1wuzA1 ARG 45 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1wuzA1 ARG 45 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 1wuzA1 GLY 46 H -0.02 -0.17 0.01 -0.55 8.43 7.70 1wuzA1 GLY 46 HA2 -0.03 -0.20 0.44 -0.51 4.01 3.71 1wuzA1 GLY 46 HA3 -0.02 0.26 0.53 -0.51 4.01 4.27 1wuzA1 ASP 47 H -0.03 -0.05 -0.65 -0.55 8.40 7.13 1wuzA1 ASP 47 HA -0.04 0.23 0.76 -0.75 4.63 4.82 1wuzA1 ASP 47 HB2 -0.02 -0.02 0.04 -0.04 2.71 2.67 1wuzA1 ASP 47 HB3 -0.03 0.07 0.11 -0.04 2.70 2.82 1wuzA1 LEU 48 H -0.06 0.11 -0.13 -0.55 8.37 7.74 1wuzA1 LEU 48 HA -0.07 0.20 0.78 -0.75 4.35 4.51 1wuzA1 LEU 48 HB2 -0.06 -0.00 -0.03 -0.04 1.64 1.51 1wuzA1 LEU 48 HB3 -0.06 0.06 -0.08 -0.04 1.64 1.52 1wuzA1 LEU 48 HG -0.04 -0.14 -0.27 -0.04 1.64 1.15 1wuzA1 LEU 48 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 1wuzA1 LEU 48 HD23 -0.04 0.03 -0.04 -0.04 0.89 0.80 1wuzA1 LEU 49 H -0.10 0.11 0.04 -0.55 8.37 7.88 1wuzA1 LEU 49 HA -0.29 0.02 0.58 -0.75 4.35 3.92 1wuzA1 LEU 49 HB2 -0.08 -0.05 -0.20 -0.04 1.64 1.28 1wuzA1 LEU 49 HB3 -0.19 0.13 -0.01 -0.04 1.64 1.53 1wuzA1 LEU 49 HG -0.14 0.05 -0.07 -0.04 1.64 1.43 1wuzA1 LEU 49 HD13 -0.06 0.00 -0.38 -0.04 0.93 0.45 1wuzA1 LEU 49 HD23 -0.07 0.02 -0.30 -0.04 0.89 0.50 1wuzA1 GLU 50 H -0.54 0.56 0.16 -0.55 8.60 8.23 1wuzA1 GLU 50 HA -0.08 0.12 0.66 -0.75 4.29 4.23 1wuzA1 GLU 50 HB2 -0.45 -0.02 -0.22 -0.04 2.09 1.36 1wuzA1 GLU 50 HB3 0.01 0.02 -0.14 -0.04 1.99 1.84 1wuzA1 GLU 50 HG2 0.03 -0.04 0.12 -0.04 2.34 2.40 1wuzA1 GLU 50 HG3 -0.06 0.13 -0.04 -0.04 2.34 2.32 1wuzA1 VAL 51 H 0.10 0.20 0.10 -0.55 8.24 8.09 1wuzA1 VAL 51 HA 0.14 0.18 0.91 -0.75 4.13 4.60 1wuzA1 VAL 51 HB 0.15 0.01 -0.12 -0.04 2.12 2.13 1wuzA1 VAL 51 HG13 0.28 0.02 -0.06 -0.04 0.97 1.17 1wuzA1 VAL 51 HG23 0.02 -0.01 -0.32 -0.04 0.95 0.59 1wuzA1 ASN 52 H 0.16 0.55 0.18 -0.55 8.53 8.87 1wuzA1 ASN 52 HA 0.10 0.23 0.95 -0.75 4.76 5.28 1wuzA1 ASN 52 HB2 0.02 0.12 -0.01 -0.04 2.88 2.97 1wuzA1 ASN 52 HB3 0.04 -0.03 0.19 -0.04 2.79 2.95 1wuzA1 ASN 52 HD21 -0.12 0.07 -0.01 -0.04 7.03 6.93 1wuzA1 ASN 52 HD22 -0.08 0.07 0.01 -0.04 7.74 7.69 1wuzA1 LEU 53 H 0.02 0.32 0.13 -0.55 8.37 8.30 1wuzA1 LEU 53 HA -0.06 0.05 0.39 -0.75 4.35 3.97 1wuzA1 LEU 53 HB2 -0.01 0.03 0.02 -0.04 1.64 1.64 1wuzA1 LEU 53 HB3 -0.04 0.12 0.15 -0.04 1.64 1.83 1wuzA1 LEU 53 HG -0.01 -0.04 -0.00 -0.04 1.64 1.56 1wuzA1 LEU 53 HD13 0.03 0.02 0.05 -0.04 0.93 1.00 1wuzA1 LEU 53 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 1wuzA1 GLN 54 H -0.02 -0.01 -0.52 -0.55 8.47 7.38 1wuzA1 GLN 54 HA -0.02 0.11 0.35 -0.75 4.36 4.05 1wuzA1 GLN 54 HB2 -0.04 0.01 0.07 -0.04 2.15 2.15 1wuzA1 GLN 54 HB3 -0.04 -0.09 0.06 -0.04 2.02 1.91 1wuzA1 GLN 54 HG2 -0.04 0.01 -0.10 -0.04 2.40 2.24 1wuzA1 GLN 54 HG3 -0.03 0.04 0.02 -0.04 2.39 2.38 1wuzA1 GLN 54 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.85 1wuzA1 GLN 54 HE22 -0.05 0.03 -0.01 -0.04 7.69 7.62 1wuzA1 ASN 55 H -0.02 0.09 -0.06 -0.55 8.53 7.99 1wuzA1 ASN 55 HA -0.03 0.28 0.85 -0.75 4.76 5.11 1wuzA1 ASN 55 HB2 -0.03 0.04 -0.09 -0.04 2.88 2.76 1wuzA1 ASN 55 HB3 -0.02 -0.08 0.05 -0.04 2.79 2.70 1wuzA1 ASN 55 HD21 -0.03 0.09 0.10 -0.04 7.03 7.14 1wuzA1 ASN 55 HD22 -0.04 0.00 0.06 -0.04 7.74 7.72 1wuzA1 GLY 56 H -0.03 0.26 -0.11 -0.55 8.43 8.00 1wuzA1 GLY 56 HA2 -0.06 0.06 0.27 -0.51 4.01 3.77 1wuzA1 GLY 56 HA3 -0.06 0.02 0.38 -0.51 4.01 3.84 1wuzA1 ILE 57 H 0.01 0.03 -0.38 -0.55 8.25 7.36 1wuzA1 ILE 57 HA 0.04 0.05 0.74 -0.75 4.18 4.25 1wuzA1 ILE 57 HB 0.02 0.11 -0.03 -0.04 1.89 1.95 1wuzA1 ILE 57 HG12 0.11 0.07 -0.05 -0.04 1.49 1.59 1wuzA1 ILE 57 HG13 0.23 0.09 -0.17 -0.04 1.21 1.32 1wuzA1 ILE 57 HG23 0.06 -0.00 -0.10 -0.04 0.93 0.85 1wuzA1 ILE 57 HD13 0.20 -0.03 0.04 -0.04 0.88 1.05 1wuzA1 LEU 58 H 0.06 0.07 0.03 -0.55 8.37 7.97 1wuzA1 LEU 58 HA 0.07 0.21 0.92 -0.75 4.35 4.80 1wuzA1 LEU 58 HB2 -0.25 0.15 0.13 -0.04 1.64 1.63 1wuzA1 LEU 58 HB3 -0.18 -0.14 0.06 -0.04 1.64 1.34 1wuzA1 LEU 58 HG -0.05 0.03 -0.14 -0.04 1.64 1.44 1wuzA1 LEU 58 HD13 -0.09 0.04 -0.18 -0.04 0.93 0.66 1wuzA1 LEU 58 HD23 0.04 -0.03 -0.26 -0.04 0.89 0.60 1wuzA1 PHE 59 H 0.14 0.47 0.26 -0.55 8.34 8.66 1wuzA1 PHE 59 HA 0.02 0.44 0.81 -0.75 4.62 5.13 1wuzA1 PHE 59 HB2 0.03 -0.08 -0.06 -0.04 3.15 3.00 1wuzA1 PHE 59 HB3 0.03 -0.06 -0.19 -0.04 3.06 2.80 1wuzA1 PHE 59 HD2 0.01 -0.03 -0.04 -0.04 7.28 7.19 1wuzA1 PHE 59 HE2 0.01 -0.01 -0.26 -0.04 7.38 7.07 1wuzA1 PHE 59 HZ 0.01 0.01 -0.13 -0.04 7.32 7.16 1wuzA1 VAL 60 H 0.10 0.25 0.20 -0.55 8.24 8.24 1wuzA1 VAL 60 HA -0.18 0.09 0.47 -0.75 4.13 3.76 1wuzA1 VAL 60 HB 0.06 -0.25 0.19 -0.04 2.12 2.08 1wuzA1 VAL 60 HG13 -0.10 0.05 -0.02 -0.04 0.97 0.86 1wuzA1 VAL 60 HG23 0.00 0.10 0.01 -0.04 0.95 1.03 1wuzA1 ASN 61 H -0.28 0.42 0.28 -0.55 8.53 8.40 1wuzA1 ASN 61 HA -0.37 0.14 0.68 -0.75 4.76 4.45 1wuzA1 ASN 61 HB2 -0.56 -0.01 -0.34 -0.04 2.88 1.92 1wuzA1 ASN 61 HB3 -0.26 -0.05 -0.46 -0.04 2.79 1.98 1wuzA1 ASN 61 HD21 0.04 0.05 -0.03 -0.04 7.03 7.05 1wuzA1 ASN 61 HD22 0.07 -0.00 -0.05 -0.04 7.74 7.72 1wuzA1 SER 62 H -0.42 0.09 0.08 -0.55 8.46 7.66 1wuzA1 SER 62 HA -0.13 0.12 0.48 -0.75 4.49 4.21 1wuzA1 SER 62 HB2 -0.12 0.06 -0.26 -0.04 3.95 3.60 1wuzA1 SER 62 HB3 -0.07 -0.01 0.05 -0.04 3.93 3.85 1wuzA1 ARG 63 H 0.04 0.22 0.13 -0.55 8.46 8.30 1wuzA1 ARG 63 HA 0.14 0.02 0.64 -0.75 4.34 4.39 1wuzA1 ARG 63 HB2 0.03 0.08 0.10 -0.04 1.90 2.07 1wuzA1 ARG 63 HB3 0.05 -0.08 0.05 -0.04 1.80 1.77 1wuzA1 ARG 63 HG2 0.05 0.03 0.01 -0.04 1.67 1.71 1wuzA1 ARG 63 HG3 0.13 -0.03 -0.03 -0.04 1.67 1.71 1wuzA1 ARG 63 HD2 0.05 0.01 0.10 -0.04 3.22 3.33 1wuzA1 ARG 63 HD3 0.03 0.04 0.04 -0.04 3.22 3.29 1wuzA1 ILE 64 H 0.07 0.13 0.18 -0.55 8.25 8.08 1wuzA1 ILE 64 HA 0.00 0.28 0.82 -0.75 4.18 4.54 1wuzA1 ILE 64 HB 0.03 -0.10 0.01 -0.04 1.89 1.79 1wuzA1 ILE 64 HG12 0.02 0.12 -0.15 -0.04 1.49 1.44 1wuzA1 ILE 64 HG13 0.00 0.08 -0.02 -0.04 1.21 1.24 1wuzA1 ILE 64 HG23 0.00 -0.02 -0.03 -0.04 0.93 0.84 1wuzA1 ILE 64 HD13 -0.03 0.04 -0.24 -0.04 0.88 0.61 1wuzA1 ASP 65 H 0.03 0.04 0.08 -0.55 8.40 8.00 1wuzA1 ASP 65 HA 0.02 0.02 0.49 -0.75 4.63 4.39 1wuzA1 ASP 65 HB2 0.01 -0.05 0.08 -0.04 2.71 2.71 1wuzA1 ASP 65 HB3 0.01 0.07 0.10 -0.04 2.70 2.84 1wuzA1 ARG 66 H 0.01 0.20 0.21 -0.55 8.46 8.32 1wuzA1 ARG 66 HA 0.00 0.01 0.36 -0.75 4.34 3.96 1wuzA1 ARG 66 HB2 0.00 0.06 0.03 -0.04 1.90 1.95 1wuzA1 ARG 66 HB3 0.00 0.06 0.14 -0.04 1.80 1.96 1wuzA1 ARG 66 HG2 0.01 0.08 0.08 -0.04 1.67 1.79 1wuzA1 ARG 66 HG3 0.00 -0.26 0.08 -0.04 1.67 1.45 1wuzA1 ARG 66 HD2 0.00 0.01 -0.15 -0.04 3.22 3.04 1wuzA1 ARG 66 HD3 0.00 0.11 -0.02 -0.04 3.22 3.28 1wuzA1 GLU 67 H 0.01 -0.05 -0.48 -0.55 8.60 7.53 1wuzA1 GLU 67 HA 0.00 0.15 0.27 -0.75 4.29 3.96 1wuzA1 GLU 67 HB2 0.00 -0.08 0.01 -0.04 2.09 1.99 1wuzA1 GLU 67 HB3 0.00 0.02 -0.12 -0.04 1.99 1.85 1wuzA1 GLU 67 HG2 0.00 -0.00 -0.04 -0.04 2.34 2.26 1wuzA1 GLU 67 HG3 0.00 0.07 -0.01 -0.04 2.34 2.36 1wuzA1 GLU 68 H 0.01 -0.02 -0.34 -0.55 8.60 7.70 1wuzA1 GLU 68 HA 0.01 0.15 0.49 -0.75 4.29 4.18 1wuzA1 GLU 68 HB2 0.02 -0.17 -0.02 -0.04 2.09 1.88 1wuzA1 GLU 68 HB3 0.01 0.10 -0.14 -0.04 1.99 1.93 1wuzA1 GLU 68 HG2 0.02 0.00 -0.01 -0.04 2.34 2.31 1wuzA1 GLU 68 HG3 0.01 0.09 -0.05 -0.04 2.34 2.35 1wuzA1 LEU 69 H 0.00 0.46 -0.23 -0.55 8.37 8.06 1wuzA1 LEU 69 HA -0.01 0.04 0.28 -0.75 4.35 3.91 1wuzA1 LEU 69 HB2 -0.00 0.15 -0.18 -0.04 1.64 1.56 1wuzA1 LEU 69 HB3 -0.01 -0.17 0.01 -0.04 1.64 1.42 1wuzA1 LEU 69 HG -0.02 -0.03 -0.02 -0.04 1.64 1.54 1wuzA1 LEU 69 HD13 -0.03 -0.00 -0.13 -0.04 0.93 0.72 1wuzA1 LEU 69 HD23 -0.02 -0.00 0.05 -0.04 0.89 0.88 1wuzA1 CYS 70 H -0.01 0.05 -0.13 -0.55 8.50 7.86 1wuzA1 CYS 70 HA -0.01 0.17 0.46 -0.75 4.58 4.45 1wuzA1 CYS 70 HB2 -0.01 -0.14 -0.12 -0.04 2.97 2.65 1wuzA1 CYS 70 HB3 -0.01 0.14 -0.00 -0.04 2.97 3.05 1wuzA1 GLY 71 H -0.01 0.02 0.04 -0.55 8.43 7.93 1wuzA1 GLY 71 HA2 -0.00 -0.09 0.33 -0.51 4.01 3.74 1wuzA1 GLY 71 HA3 -0.00 0.15 0.39 -0.51 4.01 4.04 1wuzA1 ARG 72 H -0.00 0.69 -0.13 -0.55 8.46 8.46 1wuzA1 ARG 72 HA -0.00 0.03 0.30 -0.75 4.34 3.92 1wuzA1 ARG 72 HB2 -0.00 0.08 0.11 -0.04 1.90 2.04 1wuzA1 ARG 72 HB3 -0.00 -0.03 -0.00 -0.04 1.80 1.72 1wuzA1 ARG 72 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.64 1wuzA1 ARG 72 HG3 -0.00 0.07 0.06 -0.04 1.67 1.76 1wuzA1 ARG 72 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 1wuzA1 ARG 72 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.15 1wuzA1 SER 73 H -0.01 0.09 -0.17 -0.55 8.46 7.83 1wuzA1 SER 73 HA -0.00 -0.03 0.32 -0.75 4.49 4.02 1wuzA1 SER 73 HB2 -0.01 0.02 -0.17 -0.04 3.95 3.74 1wuzA1 SER 73 HB3 -0.01 0.04 -0.00 -0.04 3.93 3.92 1wuzA1 ALA 74 H -0.00 0.09 0.21 -0.55 8.40 8.16 1wuzA1 ALA 74 HA -0.00 0.09 0.30 -0.75 4.34 3.98 1wuzA1 ALA 74 HB3 -0.00 -0.02 0.14 -0.04 1.41 1.48 1wuzA1 GLU 75 H -0.01 0.04 -0.18 -0.55 8.60 7.91 1wuzA1 GLU 75 HA -0.01 0.20 0.87 -0.75 4.29 4.59 1wuzA1 GLU 75 HB2 -0.01 -0.04 0.12 -0.04 2.09 2.12 1wuzA1 GLU 75 HB3 -0.01 0.03 -0.04 -0.04 1.99 1.92 1wuzA1 GLU 75 HG2 -0.01 0.05 -0.18 -0.04 2.34 2.16 1wuzA1 GLU 75 HG3 -0.01 -0.03 -0.02 -0.04 2.34 2.24 1wuzA1 CYS 76 H -0.02 0.23 0.12 -0.55 8.50 8.28 1wuzA1 CYS 76 HA -0.03 0.15 0.91 -0.75 4.58 4.85 1wuzA1 CYS 76 HB2 -0.02 0.02 0.01 -0.04 2.97 2.93 1wuzA1 CYS 76 HB3 -0.04 0.01 -0.09 -0.04 2.97 2.81 1wuzA1 SER 77 H -0.06 0.19 0.14 -0.55 8.46 8.19 1wuzA1 SER 77 HA -0.07 0.18 0.93 -0.75 4.49 4.76 1wuzA1 SER 77 HB2 -0.08 0.03 -0.09 -0.04 3.95 3.76 1wuzA1 SER 77 HB3 -0.03 0.01 -0.06 -0.04 3.93 3.81 1wuzA1 ILE 78 H -0.13 0.36 0.17 -0.55 8.25 8.10 1wuzA1 ILE 78 HA -0.30 0.14 0.99 -0.75 4.18 4.26 1wuzA1 ILE 78 HB -0.08 0.09 0.15 -0.04 1.89 2.00 1wuzA1 ILE 78 HG12 -0.07 -0.04 -0.09 -0.04 1.49 1.25 1wuzA1 ILE 78 HG13 -0.11 0.07 -0.43 -0.04 1.21 0.70 1wuzA1 ILE 78 HG23 -0.08 -0.04 -0.08 -0.04 0.93 0.68 1wuzA1 ILE 78 HD13 -0.05 0.00 -0.14 -0.04 0.88 0.65 1wuzA1 HIS 79 H -0.23 0.15 0.21 -0.55 8.41 8.00 1wuzA1 HIS 79 HA -0.07 0.32 1.14 -0.75 4.63 5.27 1wuzA1 HIS 79 HB2 -0.05 -0.08 0.10 -0.04 3.26 3.18 1wuzA1 HIS 79 HB3 -0.10 0.06 0.09 -0.04 3.20 3.21 1wuzA1 HIS 79 HD2 0.00 0.09 -0.19 -0.04 6.97 6.83 1wuzA1 HIS 79 HE1 -0.00 0.02 -0.06 -0.04 7.75 7.66 1wuzA1 LEU 80 H -0.04 0.67 0.46 -0.55 8.37 8.90 1wuzA1 LEU 80 HA -0.03 0.01 0.91 -0.75 4.35 4.48 1wuzA1 LEU 80 HB2 -0.02 -0.04 -0.19 -0.04 1.64 1.34 1wuzA1 LEU 80 HB3 -0.03 0.04 -0.02 -0.04 1.64 1.60 1wuzA1 LEU 80 HG -0.03 0.21 0.14 -0.04 1.64 1.92 1wuzA1 LEU 80 HD13 -0.00 -0.03 -0.16 -0.04 0.93 0.69 1wuzA1 LEU 80 HD23 0.02 -0.00 -0.35 -0.04 0.89 0.51 1wuzA1 GLU 81 H -0.05 0.59 0.38 -0.55 8.60 8.97 1wuzA1 GLU 81 HA -0.09 0.28 1.03 -0.75 4.29 4.75 1wuzA1 GLU 81 HB2 -0.08 -0.07 0.02 -0.04 2.09 1.93 1wuzA1 GLU 81 HB3 -0.09 0.01 -0.09 -0.04 1.99 1.78 1wuzA1 GLU 81 HG2 -0.09 0.01 -0.09 -0.04 2.34 2.12 1wuzA1 GLU 81 HG3 -0.15 0.10 -0.02 -0.04 2.34 2.23 1wuzA1 VAL 82 H -0.02 0.46 0.26 -0.55 8.24 8.38 1wuzA1 VAL 82 HA -0.11 0.09 0.98 -0.75 4.13 4.33 1wuzA1 VAL 82 HB 0.11 -0.07 0.23 -0.04 2.12 2.36 1wuzA1 VAL 82 HG13 -0.39 0.00 -0.07 -0.04 0.97 0.47 1wuzA1 VAL 82 HG23 0.14 0.04 -0.03 -0.04 0.95 1.05 1wuzA1 ILE 83 H -0.17 0.17 0.12 -0.55 8.25 7.82 1wuzA1 ILE 83 HA -0.22 0.10 0.66 -0.75 4.18 3.96 1wuzA1 ILE 83 HB -0.12 -0.04 0.07 -0.04 1.89 1.76 1wuzA1 ILE 83 HG12 -0.08 -0.01 -0.08 -0.04 1.49 1.29 1wuzA1 ILE 83 HG13 -0.11 -0.04 -0.18 -0.04 1.21 0.84 1wuzA1 ILE 83 HG23 -0.10 0.02 -0.11 -0.04 0.93 0.70 1wuzA1 ILE 83 HD13 -0.08 0.04 -0.10 -0.04 0.88 0.70 1wuzA1 VAL 84 H -0.31 0.51 0.41 -0.55 8.24 8.31 1wuzA1 VAL 84 HA -0.17 0.27 0.99 -0.75 4.13 4.46 1wuzA1 VAL 84 HB -0.00 0.15 -0.15 -0.04 2.12 2.08 1wuzA1 VAL 84 HG13 -0.30 -0.04 -0.18 -0.04 0.97 0.40 1wuzA1 VAL 84 HG23 -0.55 -0.01 -0.01 -0.04 0.95 0.34 1wuzA1 ASP 85 H -0.02 0.56 0.18 -0.55 8.40 8.58 1wuzA1 ASP 85 HA -0.04 -0.05 0.82 -0.75 4.63 4.61 1wuzA1 ASP 85 HB2 -0.01 0.07 0.09 -0.04 2.71 2.82 1wuzA1 ASP 85 HB3 0.01 0.00 -0.03 -0.04 2.70 2.64 1wuzA1 ARG 86 H -0.01 -0.00 -0.57 -0.55 8.46 7.33 1wuzA1 ARG 86 HA 0.01 -0.18 0.29 -0.75 4.34 3.71 1wuzA1 ARG 86 HB2 0.02 -0.08 -0.38 -0.04 1.90 1.42 1wuzA1 ARG 86 HB3 0.03 0.19 0.35 -0.04 1.80 2.33 1wuzA1 ARG 86 HG2 0.02 0.01 -0.01 -0.04 1.67 1.66 1wuzA1 ARG 86 HG3 0.02 -0.08 0.02 -0.04 1.67 1.58 1wuzA1 ARG 86 HD2 0.01 0.05 -0.04 -0.04 3.22 3.21 1wuzA1 ARG 86 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1wuzA1 PRO 87 HA 0.02 -0.00 0.32 -0.51 4.44 4.27 1wuzA1 PRO 87 HB2 0.02 0.06 -0.14 -0.04 2.28 2.18 1wuzA1 PRO 87 HB3 0.04 0.01 0.05 -0.04 2.02 2.08 1wuzA1 PRO 87 HG2 0.09 0.04 -0.10 -0.04 2.03 2.02 1wuzA1 PRO 87 HG3 0.10 0.03 -0.00 -0.04 2.03 2.11 1wuzA1 PRO 87 HD2 0.12 0.15 0.17 -0.04 3.68 4.08 1wuzA1 PRO 87 HD3 0.08 0.05 0.14 -0.04 3.65 3.87 1wuzA1 LEU 88 H -0.01 0.13 0.13 -0.55 8.37 8.07 1wuzA1 LEU 88 HA -0.06 0.35 0.93 -0.75 4.35 4.82 1wuzA1 LEU 88 HB2 -0.02 -0.07 0.21 -0.04 1.64 1.72 1wuzA1 LEU 88 HB3 -0.03 0.01 0.19 -0.04 1.64 1.76 1wuzA1 LEU 88 HG -0.04 0.03 0.11 -0.04 1.64 1.70 1wuzA1 LEU 88 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.90 1wuzA1 LEU 88 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.78 1wuzA1 GLN 89 H -0.15 0.72 0.38 -0.55 8.47 8.87 1wuzA1 GLN 89 HA -0.11 0.01 0.42 -0.75 4.36 3.93 1wuzA1 GLN 89 HB2 -0.12 -0.08 0.18 -0.04 2.15 2.09 1wuzA1 GLN 89 HB3 -0.06 0.14 0.02 -0.04 2.02 2.08 1wuzA1 GLN 89 HG2 -0.10 -0.07 -0.60 -0.04 2.40 1.59 1wuzA1 GLN 89 HG3 -0.38 0.06 -0.31 -0.04 2.39 1.71 1wuzA1 GLN 89 HE21 0.10 0.07 -0.12 -0.04 6.97 6.98 1wuzA1 GLN 89 HE22 0.21 -0.03 -0.06 -0.04 7.69 7.77 1wuzA1 VAL 90 H -0.18 0.16 0.20 -0.55 8.24 7.88 1wuzA1 VAL 90 HA -0.43 0.47 1.05 -0.75 4.13 4.47 1wuzA1 VAL 90 HB -0.09 -0.03 -0.05 -0.04 2.12 1.91 1wuzA1 VAL 90 HG13 -0.12 0.04 -0.22 -0.04 0.97 0.63 1wuzA1 VAL 90 HG23 -0.12 0.01 -0.23 -0.04 0.95 0.57 1wuzA1 PHE 91 H -0.18 0.29 0.28 -0.55 8.34 8.18 1wuzA1 PHE 91 HA 0.04 0.21 1.06 -0.75 4.62 5.18 1wuzA1 PHE 91 HB2 0.01 -0.12 0.15 -0.04 3.15 3.15 1wuzA1 PHE 91 HB3 0.06 0.10 -0.02 -0.04 3.06 3.16 1wuzA1 PHE 91 HD2 0.01 -0.01 -0.02 -0.04 7.28 7.23 1wuzA1 PHE 91 HE2 0.14 -0.01 -0.11 -0.04 7.38 7.36 1wuzA1 PHE 91 HZ 0.10 0.01 -0.13 -0.04 7.32 7.26 1wuzA1 HIS 92 H 0.27 0.35 0.29 -0.55 8.41 8.77 1wuzA1 HIS 92 HA 0.03 0.03 0.63 -0.75 4.63 4.56 1wuzA1 HIS 92 HB2 0.04 0.06 0.20 -0.04 3.26 3.52 1wuzA1 HIS 92 HB3 0.02 -0.14 0.26 -0.04 3.20 3.30 1wuzA1 HIS 92 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1wuzA1 HIS 92 HE1 -0.10 -0.03 -0.03 -0.04 7.75 7.54 1wuzA1 VAL 93 H -0.12 0.48 0.45 -0.55 8.24 8.49 1wuzA1 VAL 93 HA -0.16 0.39 1.01 -0.75 4.13 4.62 1wuzA1 VAL 93 HB -0.03 -0.09 0.03 -0.04 2.12 1.98 1wuzA1 VAL 93 HG13 -0.21 -0.04 -0.26 -0.04 0.97 0.42 1wuzA1 VAL 93 HG23 0.09 0.04 -0.28 -0.04 0.95 0.76 1wuzA1 GLU 94 H -0.19 0.50 0.38 -0.55 8.60 8.74 1wuzA1 GLU 94 HA -0.00 0.34 1.16 -0.75 4.29 5.02 1wuzA1 GLU 94 HB2 0.13 -0.02 -0.05 -0.04 2.09 2.11 1wuzA1 GLU 94 HB3 0.07 -0.02 0.15 -0.04 1.99 2.15 1wuzA1 GLU 94 HG2 0.02 -0.06 -0.22 -0.04 2.34 2.03 1wuzA1 GLU 94 HG3 0.07 0.19 0.01 -0.04 2.34 2.58 1wuzA1 VAL 95 H -0.05 0.37 0.15 -0.55 8.24 8.16 1wuzA1 VAL 95 HA 0.00 0.28 1.04 -0.75 4.13 4.69 1wuzA1 VAL 95 HB 0.02 0.09 -0.16 -0.04 2.12 2.03 1wuzA1 VAL 95 HG13 0.09 -0.02 -0.27 -0.04 0.97 0.74 1wuzA1 VAL 95 HG23 -0.03 -0.01 -0.08 -0.04 0.95 0.80 1wuzA1 GLU 96 H 0.01 0.46 0.30 -0.55 8.60 8.83 1wuzA1 GLU 96 HA -0.03 0.23 1.04 -0.75 4.29 4.77 1wuzA1 GLU 96 HB2 -0.00 0.01 0.11 -0.04 2.09 2.16 1wuzA1 GLU 96 HB3 -0.00 0.05 -0.02 -0.04 1.99 1.97 1wuzA1 GLU 96 HG2 -0.02 0.16 0.04 -0.04 2.34 2.48 1wuzA1 GLU 96 HG3 -0.03 -0.09 -0.05 -0.04 2.34 2.14 1wuzA1 VAL 97 H -0.02 0.37 0.31 -0.55 8.24 8.35 1wuzA1 VAL 97 HA -0.01 0.43 0.80 -0.75 4.13 4.60 1wuzA1 VAL 97 HB -0.01 -0.09 0.04 -0.04 2.12 2.02 1wuzA1 VAL 97 HG13 -0.02 -0.00 -0.04 -0.04 0.97 0.87 1wuzA1 VAL 97 HG23 -0.02 0.08 0.18 -0.04 0.95 1.16 1wuzA1 ARG 98 H 0.00 0.25 0.31 -0.55 8.46 8.47 1wuzA1 ARG 98 HA 0.01 0.21 1.00 -0.75 4.34 4.81 1wuzA1 ARG 98 HB2 0.01 0.02 -0.22 -0.04 1.90 1.67 1wuzA1 ARG 98 HB3 0.01 -0.03 0.11 -0.04 1.80 1.86 1wuzA1 ARG 98 HG2 0.01 0.06 0.02 -0.04 1.67 1.72 1wuzA1 ARG 98 HG3 0.02 0.00 -0.08 -0.04 1.67 1.58 1wuzA1 ARG 98 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.13 1wuzA1 ARG 98 HD3 0.01 0.01 -0.11 -0.04 3.22 3.09 1wuzA1 ASP 99 H 0.00 0.39 0.20 -0.55 8.40 8.45 1wuzA1 ASP 99 HA 0.01 0.07 0.39 -0.75 4.63 4.35 1wuzA1 ASP 99 HB2 0.01 -0.13 -0.42 -0.04 2.71 2.12 1wuzA1 ASP 99 HB3 0.00 0.09 0.04 -0.04 2.70 2.79 1wuzA1 ILE 100 H 0.01 0.19 0.20 -0.55 8.25 8.10 1wuzA1 ILE 100 HA 0.00 0.26 0.95 -0.75 4.18 4.64 1wuzA1 ILE 100 HB 0.01 0.09 -0.08 -0.04 1.89 1.86 1wuzA1 ILE 100 HG12 0.00 0.08 0.04 -0.04 1.49 1.57 1wuzA1 ILE 100 HG13 0.00 -0.32 0.15 -0.04 1.21 1.00 1wuzA1 ILE 100 HG23 0.00 -0.03 -0.05 -0.04 0.93 0.81 1wuzA1 ILE 100 HD13 0.00 0.04 0.13 -0.04 0.88 1.01 1wuzA1 ASN 101 H 0.00 0.17 0.19 -0.55 8.53 8.34 1wuzA1 ASN 101 HA 0.00 0.24 0.51 -0.75 4.76 4.76 1wuzA1 ASN 101 HB2 0.00 0.07 0.05 -0.04 2.88 2.96 1wuzA1 ASN 101 HB3 -0.00 0.09 0.15 -0.04 2.79 2.99 1wuzA1 ASN 101 HD21 0.00 0.07 -0.12 -0.04 7.03 6.94 1wuzA1 ASN 101 HD22 0.00 0.00 0.02 -0.04 7.74 7.72 1wuzA1 ASP 102 H 0.00 0.03 -0.01 -0.55 8.40 7.87 1wuzA1 ASP 102 HA 0.00 0.10 0.34 -0.75 4.63 4.32 1wuzA1 ASP 102 HB2 0.00 -0.06 0.00 -0.04 2.71 2.61 1wuzA1 ASP 102 HB3 0.00 0.06 0.03 -0.04 2.70 2.75 1wuzA1 ASN 103 H 0.00 -0.04 -0.86 -0.55 8.53 7.08 1wuzA1 ASN 103 HA 0.00 0.16 0.24 -0.75 4.76 4.41 1wuzA1 ASN 103 HB2 0.00 -0.03 -0.48 -0.04 2.88 2.33 1wuzA1 ASN 103 HB3 0.01 -0.03 -0.02 -0.04 2.79 2.70 1wuzA1 ASN 103 HD21 0.00 -0.03 -0.05 -0.04 7.03 6.91 1wuzA1 ASN 103 HD22 0.00 -0.03 0.02 -0.04 7.74 7.70